2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid

C19H19Br2NO5 — CID 23648080

IUPAC2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CC(=O)NCC(=O)O)cc2Br)ccc1O
InChIInChI=1S/C19H19Br2NO5/c1-10(2)13-8-12(3-4-16(13)23)27-19-14(20)5-11(6-15(19)21)7-17(24)22-9-18(25)26/h3-6,8,10,23H,7,9H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyBNNHEVBGBFFKOC-UHFFFAOYSA-N
MW501.17 g/mol
LogP4.58
Rot. Bonds7

About 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid

2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid (PubChem CID 23648080) has the molecular formula C19H19Br2NO5 and a molecular weight of 501.17 g/mol. Its IUPAC name is 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid
PubChem CID23648080
Molecular FormulaC19H19Br2NO5
Molecular Weight501.17 g/mol
Exact Mass498.96
IUPAC Name2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CC(=O)NCC(=O)O)cc2Br)ccc1O
InChIInChI=1S/C19H19Br2NO5/c1-10(2)13-8-12(3-4-16(13)23)27-19-14(20)5-11(6-15(19)21)7-17(24)22-9-18(25)26/h3-6,8,10,23H,7,9H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyBNNHEVBGBFFKOC-UHFFFAOYSA-N
XLogP4.58
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.17
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid (CID 23648080) is 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid is CC(C)c1cc(Oc2c(Br)cc(CC(=O)NCC(=O)O)cc2Br)ccc1O.
What is the InChIKey of 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid?
The InChIKey is BNNHEVBGBFFKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2NO5/c1-10(2)13-8-12(3-4-16(13)23)27-19-14(20)5-11(6-15(19)21)7-17(24)22-9-18(25)26/h3-6,8,10,23H,7,9H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid?
2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid has a molecular weight of 501.17 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]amino]acetic acid is sourced from PubChem (CID 23648080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).